logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


CHEMDIV-ZINC00150147

 MMsINC code: MMs00834914
Type: Neutral
Formula: C17H12N4
SMILES:   n1nc(N)c(C#N)c(c1-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C17H12N4/c18-11-14-15(12-7-3-1-4-8-12)16(20-21-17(14)19)13-9-5-2-6-10-13/h1-10H,(H2,19,21)

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=89.4325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.311 g/mol  logS: -5.32419  SlogP: 3.26448  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13029  Sterimol/B1: 2.41095  Sterimol/B2: 3.33256  Sterimol/B3: 3.61289
  Sterimol/B4: 8.18215  Sterimol/L: 12.8469 
 
 Surface and Volume Properties
  Accessible surface: 481.852  Positive charged surface: 264.149  Negative charged surface: 214.269  Volume: 264.25
  Hydrophobic surface: 314.498  Hydrophilic surface: 167.354
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.